#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323570
loop_
_publ_author_name
'Daniel D. LeCloux'
_publ_section_title
;
 Synthesis and Characterization of a Novel Class of Dicopper(I)
 Bis(carboxylate)-Bridged Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4035
_journal_page_last               4046
_journal_paper_doi               10.1021/ic970302a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C66 H77.5 Cl0.5 Cu2 N5 O9'
_chemical_formula_weight         1229.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.96
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5777(3)
_cell_length_b                   12.3411(2)
_cell_length_c                   23.6382(4)
_cell_measurement_temperature    188(2)
_cell_volume                     6190.76(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35986
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1348P)²+5.7298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2497
_refine_ls_wR_factor_obs         0.2165
_reflns_number_observed          8708
_reflns_number_total             14149
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970302a_5.cif
_cod_data_source_block           '[Cu2(XDK)(m-ArNC)(ArNC)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1348P)^2^+5.7298P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1348P)^2^+5.7298P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6190.8(2)
_cod_original_formula_sum        'C66 H77.50 Cl0.50 Cu2 N5 O9'
_cod_database_code               4323570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.73351(3) 0.15010(5) 0.02474(2) 0.0472(2) Uani 1 d . .
Cu2 Cu 0.83622(3) 0.24949(5) 0.01215(3) 0.0490(2) Uani 1 d . .
O101 O 0.7881(2) 0.3887(3) 0.0195(2) 0.0558(9) Uani 1 d . .
O102 O 0.7059(2) 0.3065(3) 0.0332(2) 0.0557(9) Uani 1 d . .
O201 O 0.80969(14) 0.1748(2) -0.06880(13) 0.0411(7) Uani 1 d . .
O202 O 0.72081(15) 0.1054(3) -0.06147(13) 0.0455(7) Uani 1 d . .
O103 O 0.74037(15) 0.6193(3) -0.07012(14) 0.0483(8) Uani 1 d . .
O104 O 0.57317(15) 0.4447(3) -0.04857(15) 0.0488(8) Uani 1 d . .
O203 O 0.58632(14) 0.1606(2) -0.17726(14) 0.0436(7) Uani 1 d . .
O204 O 0.75101(14) 0.3210(2) -0.21138(15) 0.0438(7) Uani 1 d . .
N101 N 0.65829(15) 0.5294(3) -0.05736(14) 0.0302(7) Uani 1 d . .
N201 N 0.6689(2) 0.2385(3) -0.19482(14) 0.0309(7) Uani 1 d . .
N1 N 0.6306(2) -0.0106(4) 0.0343(2) 0.0701(14) Uani 1 d . .
N2 N 0.8525(2) 0.1386(3) 0.1319(2) 0.0478(10) Uani 1 d . .
N3 N 0.9661(2) 0.3565(4) 0.0539(2) 0.0489(10) Uani 1 d . .
C101 C 0.7435(3) 0.3831(4) 0.0398(2) 0.0501(13) Uani 1 d . .
C102 C 0.7098(2) 0.6009(3) -0.0382(2) 0.0350(9) Uani 1 d . .
C103 C 0.6174(2) 0.5054(3) -0.0260(2) 0.0366(9) Uani 1 d . .
C104 C 0.7838(4) 0.4322(6) 0.1457(2) 0.088(2) Uani 1 d . .
H10A H 0.7676(4) 0.3626(6) 0.1542(2) 0.132 Uiso 1 calc R .
H10B H 0.7844(4) 0.4846(6) 0.1770(2) 0.132 Uiso 1 calc R .
H10C H 0.8266(4) 0.4224(6) 0.1451(2) 0.132 Uiso 1 calc R .
C105 C 0.5682(3) 0.5733(5) 0.0465(3) 0.0642(15) Uani 1 d . .
H10D H 0.5492(3) 0.5020(5) 0.0467(3) 0.096 Uiso 1 calc R .
H10E H 0.5395(3) 0.6181(5) 0.0147(3) 0.096 Uiso 1 calc R .
H10F H 0.5762(3) 0.6084(5) 0.0856(3) 0.096 Uiso 1 calc R .
C106 C 0.7533(3) 0.7649(4) 0.0221(3) 0.0626(15) Uani 1 d . .
H10G H 0.7930(3) 0.7549(4) 0.0146(3) 0.094 Uiso 1 calc R .
H10H H 0.7616(3) 0.8005(4) 0.0611(3) 0.094 Uiso 1 calc R .
H10I H 0.7248(3) 0.8100(4) -0.0097(3) 0.094 Uiso 1 calc R .
C107 C 0.7408(3) 0.4745(4) 0.0839(2) 0.0547(13) Uani 1 d . .
C108 C 0.6741(3) 0.4901(4) 0.0857(2) 0.0532(13) Uani 1 d . .
H10J H 0.6545(3) 0.4180(4) 0.0843(2) 0.064 Uiso 1 calc R .
H10K H 0.6773(3) 0.5240(4) 0.1246(2) 0.064 Uiso 1 calc R .
C109 C 0.6307(2) 0.5596(4) 0.0348(2) 0.0439(11) Uani 1 d . .
C110 C 0.6611(2) 0.6689(4) 0.0343(2) 0.0424(10) Uani 1 d . .
H11A H 0.6691(2) 0.7054(4) 0.0735(2) 0.051 Uiso 1 calc R .
H11B H 0.6323(2) 0.7151(4) 0.0025(2) 0.051 Uiso 1 calc R .
C111 C 0.7228(2) 0.6548(4) 0.0227(2) 0.0417(10) Uani 1 d . .
C112 C 0.7673(2) 0.5830(4) 0.0721(2) 0.0528(13) Uani 1 d . .
H11C H 0.8052(2) 0.5681(4) 0.0614(2) 0.063 Uiso 1 calc R .
H11G H 0.7811(2) 0.6248(4) 0.1101(2) 0.063 Uiso 1 calc R .
C201 C 0.7631(2) 0.1119(3) -0.0854(2) 0.0379(10) Uani 1 d . .
C202 C 0.7224(2) 0.2377(3) -0.2127(2) 0.0331(9) Uani 1 d . .
C203 C 0.6311(2) 0.1485(3) -0.1936(2) 0.0350(9) Uani 1 d . .
C204 C 0.8052(3) -0.0645(4) -0.0975(2) 0.0557(13) Uani 1 d . .
H20A H 0.8476(3) -0.0344(4) -0.0785(2) 0.084 Uiso 1 calc R .
H20B H 0.8068(3) -0.1236(4) -0.1246(2) 0.084 Uiso 1 calc R .
H20C H 0.7896(3) -0.0923(4) -0.0664(2) 0.084 Uiso 1 calc R .
C205 C 0.5877(3) -0.0251(4) -0.2426(3) 0.0619(14) Uani 1 d . .
H20D H 0.5978(3) -0.0949(4) -0.2568(3) 0.093 Uiso 1 calc R .
H20E H 0.5585(3) 0.0149(4) -0.2765(3) 0.093 Uiso 1 calc R .
H20F H 0.5681(3) -0.0373(4) -0.2120(3) 0.093 Uiso 1 calc R .
C206 C 0.7699(3) 0.1534(4) -0.2824(2) 0.0538(13) Uani 1 d . .
H20G H 0.7808(3) 0.0848(4) -0.2973(2) 0.081 Uiso 1 calc R .
H20H H 0.8082(3) 0.1964(4) -0.2642(2) 0.081 Uiso 1 calc R .
H20I H 0.7404(3) 0.1938(4) -0.3160(2) 0.081 Uiso 1 calc R .
C207 C 0.7600(2) 0.0261(3) -0.1342(2) 0.0399(10) Uani 1 d . .
C208 C 0.6947(2) -0.0232(3) -0.1631(2) 0.0438(10) Uani 1 d . .
H20J H 0.6756(2) -0.0326(3) -0.1314(2) 0.053 Uiso 1 calc R .
H20K H 0.6997(2) -0.0963(3) -0.1781(2) 0.053 Uiso 1 calc R .
C209 C 0.6486(2) 0.0411(3) -0.2150(2) 0.0426(10) Uani 1 d . .
C210 C 0.6794(2) 0.0630(4) -0.2622(2) 0.0447(11) Uani 1 d . .
H21A H 0.6900(2) -0.0065(4) -0.2772(2) 0.054 Uiso 1 calc R .
H21B H 0.6494(2) 0.1023(4) -0.2966(2) 0.054 Uiso 1 calc R .
C211 C 0.7389(2) 0.1303(3) -0.2351(2) 0.0393(10) Uani 1 d . .
C212 C 0.7865(2) 0.0680(3) -0.1820(2) 0.0396(10) Uani 1 d . .
H21C H 0.8028(2) 0.0055(3) -0.1984(2) 0.048 Uiso 1 calc R .
H21D H 0.8226(2) 0.1164(3) -0.1620(2) 0.048 Uiso 1 calc R .
C301 C 0.6632(2) 0.3843(3) -0.1265(2) 0.0287(8) Uani 1 d . .
H30A H 0.6883(2) 0.3425(3) -0.0931(2) 0.034 Uiso 1 calc R .
C302 C 0.6471(2) 0.3447(3) -0.1844(2) 0.0303(8) Uani 1 d . .
C303 C 0.6096(2) 0.4029(3) -0.2340(2) 0.0319(8) Uani 1 d . .
C304 C 0.5900(2) 0.5053(3) -0.2231(2) 0.0358(9) Uani 1 d . .
H30B H 0.5648(2) 0.5470(3) -0.2564(2) 0.043 Uiso 1 calc R .
C305 C 0.6055(2) 0.5489(3) -0.1662(2) 0.0363(9) Uani 1 d . .
C306 C 0.6420(2) 0.4867(3) -0.1180(2) 0.0291(8) Uani 1 d . .
C307 C 0.5908(2) 0.3583(4) -0.2969(2) 0.0432(10) Uani 1 d . .
H30C H 0.5645(2) 0.4114(4) -0.3253(2) 0.065 Uiso 1 calc R .
H30D H 0.5669(2) 0.2911(4) -0.2994(2) 0.065 Uiso 1 calc R .
H30E H 0.6287(2) 0.3434(4) -0.3070(2) 0.065 Uiso 1 calc R .
C308 C 0.5837(2) 0.6606(4) -0.1570(2) 0.0507(12) Uani 1 d . .
H30F H 0.5991(2) 0.6780(4) -0.1140(2) 0.076 Uiso 1 calc R .
H30G H 0.5376(2) 0.6630(4) -0.1723(2) 0.076 Uiso 1 calc R .
H30H H 0.6003(2) 0.7136(4) -0.1787(2) 0.076 Uiso 1 calc R .
C1 C 0.6746(3) 0.0512(5) 0.0393(3) 0.070(2) Uani 1 d . .
C2 C 0.8220(3) 0.1566(4) 0.0826(2) 0.0549(13) Uani 1 d . .
C3 C 0.9197(2) 0.3066(4) 0.0391(2) 0.0486(11) Uani 1 d . .
C4 C 0.5755(3) -0.0785(4) 0.0210(3) 0.0611(14) Uani 1 d . .
C5 C 0.5568(3) -0.1108(5) 0.0692(3) 0.075(2) Uani 1 d . .
C6 C 0.5019(4) -0.1723(5) 0.0551(4) 0.085(2) Uani 1 d . .
H6A H 0.4878(4) -0.1948(5) 0.0868(4) 0.102 Uiso 1 calc R .
C7 C 0.4672(4) -0.2018(5) -0.0037(4) 0.086(2) Uani 1 d . .
H7A H 0.4297(4) -0.2432(5) -0.0122(4) 0.104 Uiso 1 calc R .
C8 C 0.4889(3) -0.1687(5) -0.0505(3) 0.077(2) Uani 1 d . .
H8A H 0.4661(3) -0.1895(5) -0.0908(3) 0.092 Uiso 1 calc R .
C9 C 0.5424(3) -0.1071(5) -0.0386(3) 0.068(2) Uani 1 d . .
C10 C 0.5665(4) -0.0725(6) -0.0874(3) 0.082(2) Uani 1 d . .
H10L H 0.6049(4) -0.0294(6) -0.0700(3) 0.124 Uiso 1 calc R .
H10M H 0.5344(4) -0.0288(6) -0.1171(3) 0.124 Uiso 1 calc R .
H10N H 0.5760(4) -0.1367(6) -0.1072(3) 0.124 Uiso 1 calc R .
C11 C 0.5946(4) -0.0768(7) 0.1314(3) 0.100(2) Uani 1 d . .
H11D H 0.6310(4) -0.0344(7) 0.1305(3) 0.150 Uiso 1 calc R .
H11E H 0.6092(4) -0.1411(7) 0.1566(3) 0.150 Uiso 1 calc R .
H11F H 0.5685(4) -0.0324(7) 0.1480(3) 0.150 Uiso 1 calc R .
C12 C 0.8868(2) 0.1087(4) 0.1919(2) 0.0474(11) Uani 1 d . .
C13 C 0.9325(2) 0.1794(4) 0.2280(2) 0.0505(12) Uani 1 d . .
C14 C 0.9647(2) 0.1458(5) 0.2862(2) 0.0588(14) Uani 1 d . .
H14A H 0.9969(2) 0.1906(5) 0.3119(2) 0.071 Uiso 1 calc R .
C15 C 0.9512(3) 0.0503(6) 0.3074(2) 0.069(2) Uani 1 d . .
H15A H 0.9742(3) 0.0293(6) 0.3476(2) 0.083 Uiso 1 calc R .
C16 C 0.9052(3) -0.0161(6) 0.2719(3) 0.077(2) Uani 1 d . .
H16A H 0.8958(3) -0.0819(6) 0.2878(3) 0.092 Uiso 1 calc R .
C17 C 0.8720(3) 0.0118(5) 0.2123(2) 0.068(2) Uani 1 d . .
C18 C 0.8214(4) -0.0605(6) 0.1701(4) 0.114(3) Uani 1 d . .
H18A H 0.8167(4) -0.1260(6) 0.1916(4) 0.171 Uiso 1 calc R .
H18B H 0.8337(4) -0.0807(6) 0.1356(4) 0.171 Uiso 1 calc R .
H18C H 0.7813(4) -0.0212(6) 0.1559(4) 0.171 Uiso 1 calc R .
C19 C 0.9455(3) 0.2868(5) 0.2048(3) 0.076(2) Uani 1 d . .
H19A H 0.9181(3) 0.2957(5) 0.1628(3) 0.114 Uiso 1 calc R .
H19B H 0.9897(3) 0.2896(5) 0.2072(3) 0.114 Uiso 1 calc R .
H19C H 0.9373(3) 0.3451(5) 0.2292(3) 0.114 Uiso 1 calc R .
C20 C 1.0167(2) 0.4296(5) 0.0695(2) 0.0522(13) Uani 1 d . .
C21 C 1.0056(3) 0.5333(5) 0.0875(2) 0.0556(13) Uani 1 d . .
C22 C 1.0552(3) 0.6063(5) 0.1007(3) 0.071(2) Uani 1 d . .
H22A H 1.0495(3) 0.6777(5) 0.1130(3) 0.085 Uiso 1 calc R .
C23 C 1.1119(3) 0.5780(7) 0.0964(3) 0.073(2) Uani 1 d . .
H23A H 1.1449(3) 0.6298(7) 0.1054(3) 0.087 Uiso 1 calc R .
C24 C 1.1216(3) 0.4760(7) 0.0792(3) 0.071(2) Uani 1 d . .
H24A H 1.1616(3) 0.4580(7) 0.0769(3) 0.086 Uiso 1 calc R .
C25 C 1.0740(2) 0.3967(5) 0.0649(2) 0.0576(14) Uani 1 d . .
C26 C 1.0825(3) 0.2834(5) 0.0468(3) 0.075(2) Uani 1 d . .
H26A H 1.1254(3) 0.2746(5) 0.0460(3) 0.112 Uiso 1 calc R .
H26B H 1.0520(3) 0.2687(5) 0.0067(3) 0.112 Uiso 1 calc R .
H26C H 1.0758(3) 0.2324(5) 0.0759(3) 0.112 Uiso 1 calc R .
C27 C 0.9429(3) 0.5632(5) 0.0915(3) 0.072(2) Uani 1 d . .
H27A H 0.9146(3) 0.5006(5) 0.0804(3) 0.109 Uiso 1 calc R .
H27B H 0.9248(3) 0.6233(5) 0.0639(3) 0.109 Uiso 1 calc R .
H27C H 0.9483(3) 0.5854(5) 0.1327(3) 0.109 Uiso 1 calc R .
Cl1 Cl 0.4796(3) 0.5971(4) -0.3912(2) 0.126(2) Uani 0.50 d P .
C32 C 0.4927(4) 0.5442(7) -0.4505(5) 0.114(3) Uani 1 d . .
C33 C 0.5421(4) 0.5784(8) -0.4662(6) 0.124(4) Uani 1 d . .
C34 C 0.5492(4) 0.5296(8) -0.5218(6) 0.124(4) Uani 1 d . .
O1 O 0.8246(4) -0.3031(6) 0.2418(3) 0.140(3) Uani 1 d . .
C28 C 0.9278(7) -0.3190(13) 0.2320(7) 0.176(5) Uiso 1 d . .
C29 C 0.8832(7) -0.3430(12) 0.2658(7) 0.168(5) Uiso 1 d . .
C30 C 0.7795(8) -0.3228(12) 0.2741(7) 0.172(5) Uiso 1 d . .
C31 C 0.7249(6) -0.2801(10) 0.2370(6) 0.141(4) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 C2 119.6(2) . . ?
C1 Cu1 O202 97.9(2) . . ?
C2 Cu1 O202 117.5(2) . . ?
C1 Cu1 O102 109.1(2) . . ?
C2 Cu1 O102 99.3(2) . . ?
O202 Cu1 O102 114.05(13) . . ?
C1 Cu1 Cu2 166.3(2) . . ?
C2 Cu1 Cu2 50.9(2) . . ?
O202 Cu1 Cu2 81.21(9) . . ?
O102 Cu1 Cu2 83.46(12) . . ?
C3 Cu2 O201 115.1(2) . . ?
C3 Cu2 O101 98.8(2) . . ?
O201 Cu2 O101 117.56(13) . . ?
C3 Cu2 C2 109.5(2) . . ?
O201 Cu2 C2 114.8(2) . . ?
O101 Cu2 C2 99.1(2) . . ?
C3 Cu2 Cu1 155.54(14) . . ?
O201 Cu2 Cu1 84.84(9) . . ?
O101 Cu2 Cu1 82.79(11) . . ?
C2 Cu2 Cu1 46.7(2) . . ?
C101 O101 Cu2 119.8(3) . . ?
C101 O102 Cu1 120.6(3) . . ?
C201 O201 Cu2 121.5(3) . . ?
C201 O202 Cu1 124.0(3) . . ?
C103 N101 C102 125.8(3) . . ?
C103 N101 C306 117.1(3) . . ?
C102 N101 C306 116.7(3) . . ?
C203 N201 C202 126.1(3) . . ?
C203 N201 C302 117.7(3) . . ?
C202 N201 C302 115.7(3) . . ?
C1 N1 C4 173.1(6) . . ?
C2 N2 C12 175.3(5) . . ?
C3 N3 C20 172.0(5) . . ?
O102 C101 O101 126.5(5) . . ?
O102 C101 C107 117.1(5) . . ?
O101 C101 C107 115.9(5) . . ?
O103 C102 N101 120.3(4) . . ?
O103 C102 C111 122.9(4) . . ?
N101 C102 C111 116.8(3) . . ?
O104 C103 N101 119.3(4) . . ?
O104 C103 C109 123.5(4) . . ?
N101 C103 C109 117.1(4) . . ?
C112 C107 C108 110.1(4) . . ?
C112 C107 C104 108.1(5) . . ?
C108 C107 C104 108.9(5) . . ?
C112 C107 C101 113.9(4) . . ?
C108 C107 C101 112.0(5) . . ?
C104 C107 C101 103.5(4) . . ?
C109 C108 C107 114.9(4) . . ?
C110 C109 C103 109.1(4) . . ?
C110 C109 C108 109.5(4) . . ?
C103 C109 C108 111.3(4) . . ?
C110 C109 C105 110.5(4) . . ?
C103 C109 C105 108.8(4) . . ?
C108 C109 C105 107.6(4) . . ?
C109 C110 C111 110.3(3) . . ?
C110 C111 C102 109.1(4) . . ?
C110 C111 C106 110.1(4) . . ?
C102 C111 C106 108.8(4) . . ?
C110 C111 C112 109.4(4) . . ?
C102 C111 C112 109.4(4) . . ?
C106 C111 C112 110.0(4) . . ?
C107 C112 C111 116.7(4) . . ?
O201 C201 O202 125.2(4) . . ?
O201 C201 C207 118.3(4) . . ?
O202 C201 C207 116.1(4) . . ?
O204 C202 N201 119.4(4) . . ?
O204 C202 C211 124.0(4) . . ?
N201 C202 C211 116.6(4) . . ?
O203 C203 N201 119.3(4) . . ?
O203 C203 C209 123.8(4) . . ?
N201 C203 C209 116.9(4) . . ?
C208 C207 C212 111.4(4) . . ?
C208 C207 C201 113.4(4) . . ?
C212 C207 C201 112.8(4) . . ?
C208 C207 C204 108.2(4) . . ?
C212 C207 C204 107.7(3) . . ?
C201 C207 C204 102.8(4) . . ?
C207 C208 C209 116.2(4) . . ?
C203 C209 C210 108.9(3) . . ?
C203 C209 C208 111.6(4) . . ?
C210 C209 C208 108.8(4) . . ?
C203 C209 C205 107.9(4) . . ?
C210 C209 C205 110.4(4) . . ?
C208 C209 C205 109.3(4) . . ?
C211 C210 C209 110.3(3) . . ?
C202 C211 C210 109.6(3) . . ?
C202 C211 C206 108.5(4) . . ?
C210 C211 C206 110.6(4) . . ?
C202 C211 C212 109.6(3) . . ?
C210 C211 C212 109.8(4) . . ?
C206 C211 C212 108.7(4) . . ?
C207 C212 C211 115.2(3) . . ?
C302 C301 C306 118.4(4) . . ?
C301 C302 C303 122.2(4) . . ?
C301 C302 N201 119.8(3) . . ?
C303 C302 N201 118.0(3) . . ?
C302 C303 C304 117.0(4) . . ?
C302 C303 C307 122.0(4) . . ?
C304 C303 C307 121.0(4) . . ?
C305 C304 C303 123.0(4) . . ?
C304 C305 C306 117.8(4) . . ?
C304 C305 C308 120.9(4) . . ?
C306 C305 C308 121.3(4) . . ?
C305 C306 C301 121.5(4) . . ?
C305 C306 N101 119.3(3) . . ?
C301 C306 N101 119.2(3) . . ?
N1 C1 Cu1 165.0(6) . . ?
N2 C2 Cu1 142.6(5) . . ?
N2 C2 Cu2 134.0(5) . . ?
Cu1 C2 Cu2 82.5(2) . . ?
N3 C3 Cu2 169.6(4) . . ?
C9 C4 C5 122.9(6) . . ?
C9 C4 N1 119.4(5) . . ?
C5 C4 N1 117.6(6) . . ?
C6 C5 C4 116.7(7) . . ?
C6 C5 C11 123.6(6) . . ?
C4 C5 C11 119.6(6) . . ?
C7 C6 C5 122.3(7) . . ?
C6 C7 C8 118.5(7) . . ?
C9 C8 C7 121.0(7) . . ?
C8 C9 C4 118.5(6) . . ?
C8 C9 C10 121.8(6) . . ?
C4 C9 C10 119.8(6) . . ?
C17 C12 C13 123.2(5) . . ?
C17 C12 N2 117.6(5) . . ?
C13 C12 N2 119.2(5) . . ?
C14 C13 C12 116.6(5) . . ?
C14 C13 C19 121.8(5) . . ?
C12 C13 C19 121.6(5) . . ?
C15 C14 C13 121.4(5) . . ?
C14 C15 C16 121.0(5) . . ?
C15 C16 C17 120.5(6) . . ?
C12 C17 C16 117.2(6) . . ?
C12 C17 C18 119.9(5) . . ?
C16 C17 C18 122.8(6) . . ?
C25 C20 C21 123.8(5) . . ?
C25 C20 N3 119.1(5) . . ?
C21 C20 N3 117.0(5) . . ?
C22 C21 C20 116.6(6) . . ?
C22 C21 C27 122.3(6) . . ?
C20 C21 C27 121.1(5) . . ?
C23 C22 C21 121.5(7) . . ?
C22 C23 C24 120.6(6) . . ?
C23 C24 C25 121.7(6) . . ?
C20 C25 C24 115.6(6) . . ?
C20 C25 C26 120.5(5) . . ?
C24 C25 C26 123.9(5) . . ?
C34 C32 C33 126.6(11) 3_664 . ?
C34 C32 Cl1 112.8(10) 3_664 . ?
C33 C32 Cl1 120.5(10) . . ?
C32 C33 C34 117.2(10) . . ?
C32 C34 C33 116.1(9) 3_664 . ?
C29 O1 C30 118.2(11) . . ?
O1 C29 C28 116.3(13) . . ?
C31 C30 O1 103.6(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.921(7) . ?
Cu1 C2 2.001(6) . ?
Cu1 O202 2.035(3) . ?
Cu1 O102 2.059(3) . ?
Cu1 Cu2 2.7278(9) . ?
Cu2 C3 1.908(6) . ?
Cu2 O201 2.022(3) . ?
Cu2 O101 2.071(3) . ?
Cu2 C2 2.135(5) . ?
O101 C101 1.259(6) . ?
O102 C101 1.245(7) . ?
O201 C201 1.258(5) . ?
O202 C201 1.268(5) . ?
O103 C102 1.206(5) . ?
O104 C103 1.217(5) . ?
O203 C203 1.207(5) . ?
O204 C202 1.209(5) . ?
N101 C103 1.399(5) . ?
N101 C102 1.405(5) . ?
N101 C306 1.452(5) . ?
N201 C203 1.408(5) . ?
N201 C202 1.408(5) . ?
N201 C302 1.451(5) . ?
N1 C1 1.225(8) . ?
N1 C4 1.444(8) . ?
N2 C2 1.154(6) . ?
N2 C12 1.414(6) . ?
N3 C3 1.160(6) . ?
N3 C20 1.403(7) . ?
C101 C107 1.551(7) . ?
C102 C111 1.521(6) . ?
C103 C109 1.519(6) . ?
C104 C107 1.542(7) . ?
C105 C109 1.535(6) . ?
C106 C111 1.525(7) . ?
C107 C112 1.531(8) . ?
C107 C108 1.533(8) . ?
C108 C109 1.529(7) . ?
C109 C110 1.516(7) . ?
C110 C111 1.518(6) . ?
C111 C112 1.535(7) . ?
C201 C207 1.550(6) . ?
C202 C211 1.520(6) . ?
C203 C209 1.519(6) . ?
C204 C207 1.561(6) . ?
C205 C209 1.538(7) . ?
C206 C211 1.535(6) . ?
C207 C208 1.524(7) . ?
C207 C212 1.536(6) . ?
C208 C209 1.533(7) . ?
C209 C210 1.526(6) . ?
C210 C211 1.522(7) . ?
C211 C212 1.550(6) . ?
C301 C302 1.381(5) . ?
C301 C306 1.391(5) . ?
C302 C303 1.388(6) . ?
C303 C304 1.390(6) . ?
C303 C307 1.505(6) . ?
C304 C305 1.378(6) . ?
C305 C306 1.388(6) . ?
C305 C308 1.505(6) . ?
C4 C9 1.395(9) . ?
C4 C5 1.402(8) . ?
C5 C6 1.393(10) . ?
C5 C11 1.485(10) . ?
C6 C7 1.392(11) . ?
C7 C8 1.415(10) . ?
C8 C9 1.373(9) . ?
C9 C10 1.497(9) . ?
C12 C17 1.373(8) . ?
C12 C13 1.397(7) . ?
C13 C14 1.383(7) . ?
C13 C19 1.501(8) . ?
C14 C15 1.354(9) . ?
C15 C16 1.363(9) . ?
C16 C17 1.394(8) . ?
C17 C18 1.522(9) . ?
C20 C25 1.395(7) . ?
C20 C21 1.398(8) . ?
C21 C22 1.387(8) . ?
C21 C27 1.496(8) . ?
C22 C23 1.363(9) . ?
C23 C24 1.363(10) . ?
C24 C25 1.406(9) . ?
C25 C26 1.495(9) . ?
Cl1 C32 1.661(12) . ?
C32 C34 1.315(13) 3_664 ?
C32 C33 1.357(13) . ?
C33 C34 1.50(2) . ?
C34 C32 1.315(13) 3_664 ?
O1 C29 1.341(15) . ?
O1 C30 1.49(2) . ?
C28 C29 1.51(2) . ?
C30 C31 1.35(2) . ?
